Structure of PDB 6q7w Chain A Binding Site BS01

Receptor Information
>6q7w Chain A (length=205) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAE
IDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANY
RQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFV
EERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRL
RELGR
Ligand information
Ligand IDHLQ
InChIInChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22)
InChIKeyAUZFKJZRALGBMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F
FormulaC15 H15 F4 N3
Name~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine
ChEMBLCHEMBL5079116
DrugBank
ZINC
PDB chain6q7w Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6q7w Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		I149 L207 L208 I236 A237 Y258 I263
Binding residue
(residue number reindexed from 1)		I57 L115 L116 I144 A145 Y166 I171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.85,IC50=0.14uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6q7w, PDBe:6q7w, PDBj:6q7w
PDBsum6q7w
PubMed31709767
UniProtQ9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)

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